3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.4551 0.9087 0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 -0.9348 0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2372 -3.9006 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 -2.8064 -0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 3.1468 0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2699 1.3679 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 -0.0177 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 -0.2187 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 2.5185 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 1.5737 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 -1.5165 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 -1.1124 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1928 1.6496 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6852 -2.6159 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6351 -1.7038 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 -2.4087 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4572 -0.4842 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 0.7537 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5793 1.9244 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 -0.5615 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4920 1.9740 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9717 1.8523 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 0.6116 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5693 2.5666 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 3.4844 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 2.5601 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3222 1.3735 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 2.6057 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 0.9228 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7144 1.5692 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 -3.2580 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3638 -1.5178 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0124 2.1422 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0644 2.0790 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3618 -1.8036 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5755 2.7559 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6903 0.5589 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 -4.5095 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 3.8372 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
4 15 2 0 0 0 0
5 19 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 11 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 21 2 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
4.2 InChl
InChI=1S/C18H16O5/c1-4-18(2,3)14-12(21)8-11(20)13-15(22)9-6-5-7-10(19)16(9)23-17(13)14/h4-8,19-21H,1H2,2-3H3
4.3 InChlKey
PNPYKPQUXNWIPR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C=C)C1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
